2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid

C23H15ClN2O5S — CID 1316026

IUPAC2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)C1=Cc1cccc(OC(=O)c2cccs2)c1
InChIInChI=1S/C23H15ClN2O5S/c1-13-17(21(27)26(25-13)15-7-8-19(24)18(12-15)22(28)29)11-14-4-2-5-16(10-14)31-23(30)20-6-3-9-32-20/h2-12H,1H3,(H,28,29)
InChIKeyHPKQVMDTCNUSQC-UHFFFAOYSA-N
MW466.90 g/mol
LogP5.12
Rot. Bonds5

About 2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid

2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid (PubChem CID 1316026) has the molecular formula C23H15ClN2O5S and a molecular weight of 466.90 g/mol. Its IUPAC name is 2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid
PubChem CID1316026
Molecular FormulaC23H15ClN2O5S
Molecular Weight466.90 g/mol
Exact Mass466.04
IUPAC Name2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)C1=Cc1cccc(OC(=O)c2cccs2)c1
InChIInChI=1S/C23H15ClN2O5S/c1-13-17(21(27)26(25-13)15-7-8-19(24)18(12-15)22(28)29)11-14-4-2-5-16(10-14)31-23(30)20-6-3-9-32-20/h2-12H,1H3,(H,28,29)
InChIKeyHPKQVMDTCNUSQC-UHFFFAOYSA-N
XLogP5.12
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50886767
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CID 7115472
4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1311684
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 98438046
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 5290436
2-chloro-5-[(4E)-4-[(2-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135615657
2-chloro-5-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 97465870
2-chloro-5-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5428636
[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 5431474
[4-[[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 1007624

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid (CID 1316026) is 2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)C1=Cc1cccc(OC(=O)c2cccs2)c1.
What is the InChIKey of 2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid?
The InChIKey is HPKQVMDTCNUSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O5S/c1-13-17(21(27)26(25-13)15-7-8-19(24)18(12-15)22(28)29)11-14-4-2-5-16(10-14)31-23(30)20-6-3-9-32-20/h2-12H,1H3,(H,28,29).
What are the key properties of 2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid?
2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid has a molecular weight of 466.90 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-methyl-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 1316026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).